methyl 4-(2-aminothiophene-3-carbonyl)benzoate

C13H11NO3S — CID 59783735

IUPACmethyl 4-(2-aminothiophene-3-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccsc2N)cc1
InChIInChI=1S/C13H11NO3S/c1-17-13(16)9-4-2-8(3-5-9)11(15)10-6-7-18-12(10)14/h2-7H,14H2,1H3
InChIKeyRECMFBOTWGJGTB-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-(2-aminothiophene-3-carbonyl)benzoate

methyl 4-(2-aminothiophene-3-carbonyl)benzoate (PubChem CID 59783735) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 4-(2-aminothiophene-3-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminothiophene-3-carbonyl)benzoate
PubChem CID59783735
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Namemethyl 4-(2-aminothiophene-3-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccsc2N)cc1
InChIInChI=1S/C13H11NO3S/c1-17-13(16)9-4-2-8(3-5-9)11(15)10-6-7-18-12(10)14/h2-7H,14H2,1H3
InChIKeyRECMFBOTWGJGTB-UHFFFAOYSA-N
XLogP2.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminothiophene-3-carbonyl)benzoate?
The IUPAC name of methyl 4-(2-aminothiophene-3-carbonyl)benzoate (CID 59783735) is methyl 4-(2-aminothiophene-3-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(2-aminothiophene-3-carbonyl)benzoate?
The canonical SMILES for methyl 4-(2-aminothiophene-3-carbonyl)benzoate is COC(=O)c1ccc(C(=O)c2ccsc2N)cc1.
What is the InChIKey of methyl 4-(2-aminothiophene-3-carbonyl)benzoate?
The InChIKey is RECMFBOTWGJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-17-13(16)9-4-2-8(3-5-9)11(15)10-6-7-18-12(10)14/h2-7H,14H2,1H3.
What are the key properties of methyl 4-(2-aminothiophene-3-carbonyl)benzoate?
methyl 4-(2-aminothiophene-3-carbonyl)benzoate has a molecular weight of 261.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminothiophene-3-carbonyl)benzoate is sourced from PubChem (CID 59783735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).